DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

cmp14

ID MW HBD HBA
DDC12  531.815
RB NOA Rings logP
6876.44

Function

Not available

Structures

SMILES:

Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: cmp14

Vina score: -9.4

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for cmp14: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp14 in the SMILES input box.

Step 2 - Blind docking for cmp14: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of cmp14 to perform blind docking.